ChemSpider 2D Image | 3-Dimethylaminomethyl-aniline | C9H14N2

3-Dimethylaminomethyl-aniline

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID89704

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

248-747-3 [EINECS]
27958-77-6 [RN]
3-[(Dimethylamino)methyl]anilin [German] [ACD/IUPAC Name]
3-[(Dimethylamino)methyl]aniline [ACD/IUPAC Name]
3-[(Diméthylamino)méthyl]aniline [French] [ACD/IUPAC Name]
3-Amino-N,N-dimethylbenzenemethanamine
3-Dimethylaminomethyl-aniline
Benzenemethanamine, 3-amino-N,N-dimethyl- [ACD/Index Name]
MFCD00036095 [MDL number]
[27958-77-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC207809 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 235.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 87.5±15.5 °C
Index of Refraction: 1.566
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.30
Polar Surface Area: 29 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 148.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00893  (Modified Grain method)
    Subcooled liquid VP: 0.0169 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.509e+005
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1541e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2370
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0007
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0648
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.2158 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.780 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.4
      Log Koc:  2.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.9E+005  hours   (2.875E+004 days)
    Half-Life from Model Lake : 7.528E+006  hours   (3.136E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0116          0.926        1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 930 hr




                    

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